methyl 5-acetamidopyridine-3-carboxylate

• ChemBase ID: 240386
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c1(C(=O)OC)cc(NC(=O)C)cnc1
• Canonical SMILES: COC(=O)c1cncc(c1)NC(=O)C
• InChI: InChI=1S/C9H10N2O3/c1-6(12)11-8-3-7(4-10-5-8)9(13)14-2/h3-5H,1-2H3,(H,11,12)
• InChIKey: LUGPHYQLAJRAHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-acetamidopyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-acetamidopyridine-3-carboxylate
• Synonyms: methyl 5-acetamidopyridine-3-carboxylate

Database IDs

• MDL Number: MFCD22392129
• PubChem SID: 164296296
• PubChem CID: 45089331

CALCULATED PROPERTIES

• Acid pKa: 12.615203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0036370817
• LogD (pH = 7.4): -0.0032468047
• Log P: -0.0032392796
• Molar Refractivity: 50.7894 cm^3
• Polarizability: 18.794474 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.671

Product Information

• Purity: 95%